6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

C22H27ClN6O3S — CID 57334294

IUPAC6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESCOCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cncc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN6O3S/c1-32-11-10-27-6-8-28(9-7-27)18-2-3-21(20(23)12-18)33(30,31)19-4-5-29(16-19)22-15-25-14-17(13-24)26-22/h2-3,12,14-15,19H,4-11,16H2,1H3/t19-/m0/s1
InChIKeyPREKDZFBEYZWOL-IBGZPJMESA-N
MW491.02 g/mol
LogP1.82
Rot. Bonds7

About 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 57334294) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID57334294
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESCOCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cncc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN6O3S/c1-32-11-10-27-6-8-28(9-7-27)18-2-3-21(20(23)12-18)33(30,31)19-4-5-29(16-19)22-15-25-14-17(13-24)26-22/h2-3,12,14-15,19H,4-11,16H2,1H3/t19-/m0/s1
InChIKeyPREKDZFBEYZWOL-IBGZPJMESA-N
XLogP1.82
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 57334294) is 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cncc(C#N)n4)C3)c(Cl)c2)CC1.
What is the InChIKey of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is PREKDZFBEYZWOL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-32-11-10-27-6-8-28(9-7-27)18-2-3-21(20(23)12-18)33(30,31)19-4-5-29(16-19)22-15-25-14-17(13-24)26-22/h2-3,12,14-15,19H,4-11,16H2,1H3/t19-/m0/s1.
What are the key properties of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 491.02 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 57334294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).